2-(1,4-diazepan-1-yl)acetic acid dihydrochloride

• ChemBase ID: 268624
• Molecular Formular: C7H16Cl2N2O2
• Molecular Mass: 231.12014
• Monoisotopic Mass: 230.05888312
• SMILES: N1(CC(=O)O)CCCNCC1.Cl.Cl
• Canonical SMILES: OC(=O)CN1CCNCCC1.Cl.Cl
• InChI: InChI=1S/C7H14N2O2.2ClH/c10-7(11)6-9-4-1-2-8-3-5-9;;/h8H,1-6H2,(H,10,11);2*1H
• InChIKey: GVEDNCUXJZEOQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,4-diazepan-1-yl)acetic acid dihydrochloride
• IUPAC Traditional name: 1,4-diazepan-1-ylacetic acid dihydrochloride
• Synonyms: 2-(1,4-diazepan-1-yl)acetic acid dihydrochloride

Database IDs

• MDL Number: MFCD16622163
• PubChem SID: 164324534
• PubChem CID: 47003373

CALCULATED PROPERTIES

• Acid pKa: 1.870902
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.4570017
• LogD (pH = 7.4): -3.8173566
• Log P: -3.4704633
• Molar Refractivity: 41.6935 cm^3
• Polarizability: 16.48107 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): -2.29

Product Information

• Purity: 95%